Compound Detail
CHEMBL3137817
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C[C@]12C[C@H](N3CCOCC3)[C@@H](O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(C)CC(=O)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3137817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUXQFIBFTFOCJZ-NAWURPBPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
2.06
ALogP
6
HBA
2
HBD
87.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 5.94 | 5.94 | 1160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | IC50 | = | 1160.0 | nM | 5.94 | The concentration required to inhibit 50% of binding of [35S]TBPS to Gamma-amino... | 9171876 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9171876 | 10.1021/jm960733n | Mus musculus | 1 |
| 9171876 | 10.1021/jm960733n | GABA-A receptor; anion channel | 1 |
Data from ChEMBL 36 via Core Engine